相关论文: Dissecting van der Waals interactions with Density…

Van der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must also be accurately included in machine-learned force fields.…

For non-interacting electrons the one-particle density matrix and the related Wannier functions characterize a material as insulating or metallic. Introducing many-body Wannier functions, we show that this characterization can be carried…

The discovery and design of functional materials for energy harvesting and electronic applications require accurate predictions of their optical and transport properties. While several existing databases contain the first-order optical…

This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…

We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…

Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors is a challenging technological advancement with the potential to enable breakthroughs in quantum information applications…

The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…

Van der Waals heterostructures (VdWHs) composed of 2D materials have attracted significant attention in recent years due to their intriguing optical properties, such as strong light-matter interactions and large intrinsic anisotropy. In…

In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…

Van der Waals torque determines the relative rotational motion between anisotropic objects, being of relevance to low-dimensional systems. Here we demonstrate a substantial torque between anisotropic two-dimensional materials that arises…

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…

We present a series of calculations of van der Waals (vdW) forces that show non-additive behavior. The results reveal effects of geometrical dependences of the dispersion forces, that are in strong contradictions to the results from…

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…

We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…

In 2012, Bjorkman et al. posed the question "Are we van der Waals ready?" [J. Phys.: Condens. Matter, 2012, 24, 424218] about the ability of ab initio modelling to reproduce van der Waals (vdW) dispersion forces in layered materials. The…

We highlight the non-universality of the asymptotic behavior of dispersion forces, such that a sum of inverse sixth power contributions is often inadequate. We analytically evaluate the cross-correlation energy Ec between two pi-conjugated…

We consider van der Waals interactions between in-plane fibers, where the computational model employs the Lennard-Jones potential and the coarse-grained approach. The involved 6D integral over two interacting fibers is split into a 4D…

The numerically exact evaluation of the van der Waals interaction, also known as Casimir interaction when including retardation effects, constitutes a challenging task. We present a new approach based on the plane-wave basis and demonstrate…

A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…

The van der Waals interaction between a lipid membrane and a substrate covered by a graphene sheet is investigated using the Lifshitz theory. The reflection coefficients are obtained for a layered planar system submerged in water. The…